iterations/neb0_image04_iter33_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 06:33:22 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.092 0.381 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.344 0.347 0.537- 39 1.64 43 1.64 35 1.65 41 1.68 8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.335 0.591 0.620- 39 1.62 99 1.63 51 1.65 94 1.68 11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.344 0.838 0.539- 51 1.62 57 1.62 55 1.63 59 1.63 15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.837 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.818 0.657 0.651- 92 1.62 97 1.63 82 1.65 62 1.68 25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.840 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.72 29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.542 0.217 0.650- 95 1.60 78 1.61 96 1.64 76 1.66 31 0.577 0.508 0.700- 92 1.61 95 1.62 100 1.66 94 1.71 32 0.070 0.016 0.103- 102 1.00 11 1.61 33 0.080 0.030 0.438- 12 1.62 1 1.63 34 0.300 0.242 0.268- 2 1.63 6 1.63 35 0.302 0.187 0.552- 3 1.64 7 1.65 36 0.153 0.270 0.108- 103 0.97 4 1.67 37 0.154 0.277 0.415- 1 1.62 5 1.62 38 0.416 0.490 0.268- 9 1.62 6 1.63 39 0.358 0.437 0.596- 10 1.62 7 1.64 40 0.463 0.310 0.184- 6 1.63 18 1.63 41 0.447 0.376 0.481- 19 1.62 7 1.68 42 0.221 0.436 0.194- 6 1.63 4 1.63 43 0.197 0.407 0.514- 5 1.60 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.151 0.072 0.637- 111 0.98 3 1.63 46 0.012 0.146 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.68 48 0.049 0.521 0.110- 104 1.00 4 1.61 49 0.069 0.528 0.431- 5 1.63 8 1.63 50 0.307 0.743 0.268- 9 1.63 13 1.63 51 0.381 0.688 0.565- 14 1.62 10 1.65 52 0.164 0.763 0.107- 105 0.97 11 1.67 53 0.142 0.779 0.412- 12 1.62 8 1.62 54 0.420 0.993 0.268- 2 1.63 13 1.63 55 0.375 0.944 0.591- 3 1.62 14 1.63 56 0.475 0.810 0.186- 13 1.63 25 1.63 57 0.438 0.871 0.484- 26 1.62 14 1.62 58 0.232 0.936 0.192- 13 1.62 11 1.63 59 0.186 0.864 0.520- 12 1.63 14 1.63 60 0.275 0.578 0.358- 8 1.63 9 1.63 61 0.027 0.643 0.327- 23 1.62 8 1.62 62 0.924 0.539 0.679- 29 1.67 24 1.68 63 0.556 0.989 0.104- 106 1.00 25 1.61 64 0.574 0.081 0.441- 26 1.62 15 1.63 65 0.816 0.196 0.256- 16 1.62 20 1.62 66 0.784 0.200 0.556- 21 1.64 17 1.64 67 0.649 0.238 0.108- 107 0.97 18 1.67 68 0.657 0.326 0.410- 15 1.63 19 1.63 69 0.877 0.446 0.283- 23 1.62 20 1.62 70 0.921 0.429 0.586- 21 1.61 29 1.63 71 0.973 0.330 0.186- 20 1.62 4 1.62 72 0.945 0.327 0.487- 21 1.57 5 1.63 73 0.714 0.406 0.194- 20 1.62 18 1.63 74 0.704 0.436 0.515- 21 1.60 19 1.63 75 0.757 0.098 0.360- 15 1.62 16 1.62 76 0.666 0.100 0.651- 17 1.65 30 1.66 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.394 0.148 0.662- 30 1.61 3 1.64 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.586 0.580 0.438- 19 1.62 22 1.62 81 0.824 0.697 0.251- 23 1.62 27 1.63 82 0.836 0.719 0.586- 28 1.65 24 1.65 83 0.653 0.737 0.107- 109 0.97 25 1.66 84 0.647 0.832 0.411- 26 1.62 22 1.62 85 0.888 0.945 0.282- 16 1.62 27 1.63 86 0.886 0.979 0.594- 17 1.66 28 1.72 87 0.983 0.835 0.183- 27 1.62 11 1.62 88 0.935 0.829 0.486- 12 1.63 28 1.68 89 0.725 0.910 0.192- 27 1.62 25 1.63 90 0.692 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.671 0.580 0.652- 31 1.61 24 1.62 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.429 0.588 0.680- 10 1.68 31 1.71 95 0.556 0.344 0.692- 30 1.60 31 1.62 96 0.542 0.269 0.583- 110 0.98 30 1.64 97 0.829 0.778 0.699- 112 0.97 24 1.63 98 0.122 0.366 0.673- 113 0.98 29 1.62 99 0.179 0.645 0.630- 114 0.97 10 1.63 100 0.659 0.506 0.762- 115 0.98 31 1.66 101 0.413 0.650 0.785- 116 0.96 117 0.99 102 0.101 0.113 0.107- 32 1.00 103 0.198 0.299 0.073- 36 0.97 104 0.094 0.613 0.110- 48 1.00 105 0.208 0.789 0.071- 52 0.97 106 0.591 0.085 0.108- 63 1.00 107 0.687 0.265 0.072- 67 0.97 108 0.591 0.585 0.108- 79 1.00 109 0.693 0.763 0.071- 83 0.97 110 0.615 0.228 0.560- 96 0.98 111 0.081 0.014 0.619- 45 0.98 112 0.769 0.857 0.695- 97 0.97 113 0.149 0.269 0.675- 98 0.98 114 0.120 0.613 0.661- 99 0.97 115 0.757 0.530 0.764- 100 0.98 116 0.499 0.611 0.797- 101 0.96 117 0.410 0.651 0.743- 101 0.99 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.126375450 0.128919810 0.385945400 0.372044600 0.122818360 0.307081140 0.302835590 0.087921050 0.608751950 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343963920 0.347324270 0.536746560 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.335001790 0.590532560 0.619514110 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.344488330 0.838036050 0.539281490 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.812604890 0.121951540 0.616893190 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.836894590 0.353078360 0.535894040 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.818170160 0.657350190 0.650884530 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.839912060 0.855869890 0.544763250 0.965532320 0.387474640 0.650707040 0.541627340 0.216816220 0.649876990 0.577136800 0.507789930 0.699632220 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.302280170 0.186923780 0.552182110 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.358109730 0.436738010 0.595576760 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.196711310 0.406788220 0.513778480 0.265553040 0.071117070 0.356231120 0.150616180 0.071843090 0.637054010 0.012226590 0.145558030 0.336063180 0.895724300 0.231039310 0.658376760 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.380839190 0.687942470 0.565309270 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.374862630 0.943936740 0.591381530 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.185611860 0.863743010 0.519593240 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.923627590 0.539014590 0.679033830 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.784402680 0.200491830 0.555988270 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.920617950 0.429027640 0.585984530 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704449960 0.436028180 0.514507660 0.757023620 0.098367930 0.359767150 0.666465320 0.100259290 0.651221340 0.506479600 0.186823210 0.337860890 0.393865980 0.147999610 0.662167150 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.836077710 0.718548850 0.585622960 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.886443210 0.978754030 0.593578920 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.691792010 0.906975280 0.519259380 0.774439330 0.622893030 0.359716800 0.671364430 0.580260520 0.651755990 0.518404930 0.682313640 0.334156250 0.428860690 0.587879510 0.679689270 0.556046870 0.344255940 0.692449920 0.541922600 0.268501030 0.583187930 0.828792290 0.778381010 0.698566980 0.121573120 0.365713430 0.672921230 0.178711490 0.645147220 0.629811230 0.659473920 0.506357220 0.761779060 0.413330180 0.649912330 0.784924700 0.101375550 0.112933270 0.107391510 0.197948590 0.298688750 0.072670920 0.094163750 0.612972430 0.109686470 0.208262540 0.788998900 0.070989570 0.590580280 0.084804050 0.108168820 0.687323740 0.264937060 0.071711790 0.590850590 0.584506350 0.108440830 0.692812450 0.762671120 0.071035100 0.614864740 0.227543150 0.559929410 0.080652990 0.014384960 0.618996210 0.768849880 0.857295080 0.694974640 0.148800550 0.268951550 0.674625030 0.119856410 0.613451910 0.660705420 0.756784250 0.529548390 0.764048410 0.499052590 0.611467250 0.797321880 0.410470190 0.651022000 0.742721500 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000 Length of vectors 0.051311944 0.051311944 0.042684551 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.500000 0.500000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.051312 0.000000 0.000000 1.000000 0.000000 0.051312 0.000000 1.000000 0.051312 0.051312 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339 number of dos NEDOS = 301 number of ions NIONS = 117 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 276480 max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355 dimension x,y,z NGX = 48 NGY = 48 NGZ = 120 dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240 support grid NGXF= 96 NGYF= 96 NGZF= 240 ions per type = 31 70 16 NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 15.89 15.89 38.20*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.217E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 16.00 1.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 560.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.74E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 19.01 128.30 Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530 Thomas-Fermi vector in A = 2.167957 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 59 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2224.50 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.05131194 0.00000000 0.00000000 0.250 0.00000000 0.05131194 0.00000000 0.250 0.05131194 0.05131194 0.00000000 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.50000000 0.50000000 0.00000000 0.250 position of ions in fractional coordinates (direct lattice) 0.12637545 0.12891981 0.38594540 0.37204460 0.12281836 0.30708114 0.30283559 0.08792105 0.60875195 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34396392 0.34732427 0.53674656 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.33500179 0.59053256 0.61951411 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34448833 0.83803605 0.53928149 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81260489 0.12195154 0.61689319 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83689459 0.35307836 0.53589404 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.81817016 0.65735019 0.65088453 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.83991206 0.85586989 0.54476325 0.96553232 0.38747464 0.65070704 0.54162734 0.21681622 0.64987699 0.57713680 0.50778993 0.69963222 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.30228017 0.18692378 0.55218211 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35810973 0.43673801 0.59557676 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19671131 0.40678822 0.51377848 0.26555304 0.07111707 0.35623112 0.15061618 0.07184309 0.63705401 0.01222659 0.14555803 0.33606318 0.89572430 0.23103931 0.65837676 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.38083919 0.68794247 0.56530927 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37486263 0.94393674 0.59138153 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18561186 0.86374301 0.51959324 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92362759 0.53901459 0.67903383 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78440268 0.20049183 0.55598827 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92061795 0.42902764 0.58598453 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70444996 0.43602818 0.51450766 0.75702362 0.09836793 0.35976715 0.66646532 0.10025929 0.65122134 0.50647960 0.18682321 0.33786089 0.39386598 0.14799961 0.66216715 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.83607771 0.71854885 0.58562296 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88644321 0.97875403 0.59357892 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69179201 0.90697528 0.51925938 0.77443933 0.62289303 0.35971680 0.67136443 0.58026052 0.65175599 0.51840493 0.68231364 0.33415625 0.42886069 0.58787951 0.67968927 0.55604687 0.34425594 0.69244992 0.54192260 0.26850103 0.58318793 0.82879229 0.77838101 0.69856698 0.12157312 0.36571343 0.67292123 0.17871149 0.64514722 0.62981123 0.65947392 0.50635722 0.76177906 0.41333018 0.64991233 0.78492470 0.10137555 0.11293327 0.10739151 0.19794859 0.29868875 0.07267092 0.09416375 0.61297243 0.10968647 0.20826254 0.78899890 0.07098957 0.59058028 0.08480405 0.10816882 0.68732374 0.26493706 0.07171179 0.59085059 0.58450635 0.10844083 0.69281245 0.76267112 0.07103510 0.61486474 0.22754315 0.55992941 0.08065299 0.01438496 0.61899621 0.76884988 0.85729508 0.69497464 0.14880055 0.26895155 0.67462503 0.11985641 0.61345191 0.66070542 0.75678425 0.52954839 0.76404841 0.49905259 0.61146725 0.79732188 0.41047019 0.65102200 0.74272150 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.95092690 0.85673085 14.26164588 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.35169450 3.38443883 12.57472665 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.26436464 5.75433824 14.51377832 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.35680452 8.16609144 12.63411418 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.91828208 1.18833483 14.45237625 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.15496869 3.44050852 12.55475408 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 7.97251185 6.40543060 15.24871449 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.18437188 8.33987009 12.76253910 9.40845590 3.77567688 15.24455631 5.27779012 2.11272663 15.22511016 5.62380566 4.94806757 16.39075977 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.94551471 1.82144513 12.93634577 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.48953580 4.25571493 13.95298175 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.91681795 3.96387459 12.03663782 2.58763380 0.69298749 8.34566869 1.46765226 0.70006206 14.92469749 0.11913981 1.41836402 7.87318064 8.72822421 2.25132097 15.42424005 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.71101894 6.70353157 13.24388468 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.65278142 9.19802165 13.85469724 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.80866136 8.41658829 12.17286416 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.00012280 5.25233065 15.90818728 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.64347072 1.95365655 13.02551527 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 8.97079590 4.18058261 13.72825805 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86438583 4.24879811 12.05372082 7.37668040 0.95852859 8.42850966 6.49425135 0.97695860 15.25660516 4.93529930 1.82046514 7.91529682 3.83795615 1.44215556 15.51304010 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.14700875 7.00176993 13.71978731 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.63778630 9.53729247 13.90617699 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.74104272 8.83785736 12.16504259 7.54638465 6.06966901 8.42733008 6.54198984 5.65424419 15.26913077 5.05150353 6.64868245 7.82850569 4.17895580 5.72848607 15.92354272 5.41829864 3.35454004 16.22249514 5.28066723 2.61635996 13.66274020 8.07601729 7.58479364 16.36580367 1.18464738 3.56362869 15.76498324 1.74142195 6.28652096 14.75501596 6.42612491 4.93410679 17.84671605 4.02762154 6.33295372 18.38896470 0.98783580 1.10045792 2.51593393 1.92887440 2.91051876 1.70251106 0.91756171 5.97299951 2.56969952 2.02937683 7.68825776 1.66312093 5.75480323 0.82635780 2.53414450 6.69750247 2.58163149 1.68004087 5.75743722 5.69561692 2.54051706 6.75098621 7.43171145 1.66418759 5.99143878 2.21725327 13.11784704 0.78590854 0.14017165 14.50164513 7.49191926 8.35375759 16.28164347 1.44996018 2.62074997 15.80489932 1.16791921 5.97767172 15.47879515 7.37434790 5.16008897 17.89988165 4.86292813 5.95833255 18.67940186 3.99975288 6.34376670 17.40024163 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426159. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12093. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1354 Maximum index for augmentation-charges 1362 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4237674E+04 (-0.2386730E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.42278912 -Hartree energ DENC = -76102.14539849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.23955399 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02329160 eigenvalues EBANDS = -1932.92573822 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.67441440 eV energy without entropy = 4237.65112280 energy(sigma->0) = 4237.66665053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4665012E+04 (-0.4569883E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.42278912 -Hartree energ DENC = -76102.14539849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.23955399 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01510876 eigenvalues EBANDS = -6597.92956506 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.33759528 eV energy without entropy = -427.35270404 energy(sigma->0) = -427.34263153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5152093E+03 (-0.5129522E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.42278912 -Hartree energ DENC = -76102.14539849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.23955399 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01302588 eigenvalues EBANDS = -7113.13683044 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.54694354 eV energy without entropy = -942.55996942 energy(sigma->0) = -942.55128550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1234284E+02 (-0.1229640E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.42278912 -Hartree energ DENC = -76102.14539849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.23955399 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01287714 eigenvalues EBANDS = -7125.47952457 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.88978641 eV energy without entropy = -954.90266355 energy(sigma->0) = -954.89407879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4069647E+00 (-0.4064118E+00) number of electron 559.9999878 magnetization augmentation part 51.9171259 magnetization Broyden mixing: rms(total) = 0.81306E+01 rms(broyden)= 0.81250E+01 rms(prec ) = 0.84426E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.42278912 -Hartree energ DENC = -76102.14539849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.23955399 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01283153 eigenvalues EBANDS = -7125.88644363 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.29675108 eV energy without entropy = -955.30958261 energy(sigma->0) = -955.30102826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1083631E+03 (-0.4710416E+02) number of electron 559.9999896 magnetization augmentation part 42.2729416 magnetization Broyden mixing: rms(total) = 0.37657E+01 rms(broyden)= 0.37634E+01 rms(prec ) = 0.37984E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1349 1.1349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.42278912 -Hartree energ DENC = -77407.73858062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.21604775 PAW double counting = 45920.12331456 -45523.53043767 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5772.15550374 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.93360372 eV energy without entropy = -846.94519962 energy(sigma->0) = -846.93746902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3561 total energy-change (2. order) : 0.4765427E+00 (-0.1447893E+01) number of electron 559.9999898 magnetization augmentation part 41.5850897 magnetization Broyden mixing: rms(total) = 0.14610E+01 rms(broyden)= 0.14607E+01 rms(prec ) = 0.14889E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2772 1.2772 1.2772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.42278912 -Hartree energ DENC = -77615.97667052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.37646588 PAW double counting = 65604.75390633 -65207.85600834 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5574.90631035 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45706098 eV energy without entropy = -846.46865689 energy(sigma->0) = -846.46092629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3332040E+00 (-0.9747802E-01) number of electron 559.9999897 magnetization augmentation part 41.8012717 magnetization Broyden mixing: rms(total) = 0.59549E+00 rms(broyden)= 0.59547E+00 rms(prec ) = 0.61276E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5578 1.0863 1.0863 2.5006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.42278912 -Hartree energ DENC = -77712.11228676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.29345975 PAW double counting = 75596.13206199 -75199.28738710 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5482.30126086 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12385696 eV energy without entropy = -846.13545288 energy(sigma->0) = -846.12772227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4514787E-01 (-0.4158221E-01) number of electron 559.9999897 magnetization augmentation part 41.7244248 magnetization Broyden mixing: rms(total) = 0.85982E-01 rms(broyden)= 0.85936E-01 rms(prec ) = 0.96574E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4995 2.5191 1.0372 1.0372 1.4043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.42278912 -Hartree energ DENC = -77836.67323825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.21148449 PAW double counting = 83461.60502229 -83065.35056225 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5363.02297140 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07870909 eV energy without entropy = -846.09030501 energy(sigma->0) = -846.08257440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.5531420E-02 (-0.7474500E-02) number of electron 559.9999897 magnetization augmentation part 41.6821547 magnetization Broyden mixing: rms(total) = 0.60375E-01 rms(broyden)= 0.60346E-01 rms(prec ) = 0.68586E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3770 2.5514 1.6441 1.0257 1.0257 0.6383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.42278912 -Hartree energ DENC = -77859.83207982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75262255 PAW double counting = 83024.76376488 -82628.47213721 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5340.44796694 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08424051 eV energy without entropy = -846.09583642 energy(sigma->0) = -846.08810582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.9453614E-03 (-0.6629187E-03) number of electron 559.9999897 magnetization augmentation part 41.6953551 magnetization Broyden mixing: rms(total) = 0.34962E-01 rms(broyden)= 0.34959E-01 rms(prec ) = 0.43816E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4667 2.5103 2.2041 1.0321 1.0321 1.0107 1.0107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.42278912 -Hartree energ DENC = -77870.30864200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85499075 PAW double counting = 82823.62070957 -82427.25125079 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5330.15065872 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08329515 eV energy without entropy = -846.09489106 energy(sigma->0) = -846.08716045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.5392545E-04 (-0.7127649E-03) number of electron 559.9999897 magnetization augmentation part 41.6958307 magnetization Broyden mixing: rms(total) = 0.12037E-01 rms(broyden)= 0.12024E-01 rms(prec ) = 0.21401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4928 2.9151 2.5194 1.1399 1.1399 0.9003 0.9174 0.9174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.42278912 -Hartree energ DENC = -77887.58045114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99874396 PAW double counting = 82500.82982706 -82104.39457029 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5313.08845469 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08334908 eV energy without entropy = -846.09494499 energy(sigma->0) = -846.08721438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.2652960E-02 (-0.4501566E-03) number of electron 559.9999897 magnetization augmentation part 41.7008375 magnetization Broyden mixing: rms(total) = 0.13672E-01 rms(broyden)= 0.13666E-01 rms(prec ) = 0.18010E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4989 3.1111 2.5445 1.1351 1.1351 1.1416 1.1416 0.8912 0.8912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.42278912 -Hartree energ DENC = -77900.60202292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.07164851 PAW double counting = 82392.22713736 -81995.74162712 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5300.19269389 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08600204 eV energy without entropy = -846.09759795 energy(sigma->0) = -846.08986734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3793649E-02 (-0.3106180E-03) number of electron 559.9999897 magnetization augmentation part 41.7007901 magnetization Broyden mixing: rms(total) = 0.97720E-02 rms(broyden)= 0.97633E-02 rms(prec ) = 0.12716E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5736 3.4064 2.4682 2.0623 1.1358 1.1358 0.9175 1.0235 1.0065 1.0065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.42278912 -Hartree energ DENC = -77908.33489881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09832368 PAW double counting = 82434.52726436 -82038.03780865 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5292.49423228 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08979568 eV energy without entropy = -846.10139160 energy(sigma->0) = -846.09366099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.4508973E-02 (-0.1121089E-03) number of electron 559.9999897 magnetization augmentation part 41.6984902 magnetization Broyden mixing: rms(total) = 0.35467E-02 rms(broyden)= 0.35407E-02 rms(prec ) = 0.56424E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6992 4.7256 2.7499 2.4987 1.0894 1.0894 1.0727 1.0727 0.9024 0.9024 0.8891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.42278912 -Hartree energ DENC = -77916.76450098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13430679 PAW double counting = 82530.27841487 -82133.79725216 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5284.09682922 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09430466 eV energy without entropy = -846.10590057 energy(sigma->0) = -846.09816996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2560720E-02 (-0.4716177E-04) number of electron 559.9999897 magnetization augmentation part 41.6972811 magnetization Broyden mixing: rms(total) = 0.38647E-02 rms(broyden)= 0.38633E-02 rms(prec ) = 0.45576E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7206 5.3414 2.8277 2.4736 1.0355 1.0355 1.0349 1.0349 1.2053 1.1314 0.9032 0.9032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.42278912 -Hartree energ DENC = -77921.67987714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14123048 PAW double counting = 82554.94894351 -82158.47177063 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5279.18694762 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09686538 eV energy without entropy = -846.10846129 energy(sigma->0) = -846.10073068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1133961E-02 (-0.2549953E-04) number of electron 559.9999897 magnetization augmentation part 41.6973213 magnetization Broyden mixing: rms(total) = 0.26100E-02 rms(broyden)= 0.26079E-02 rms(prec ) = 0.30729E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7043 5.6316 2.8079 2.4629 1.2431 1.2431 1.0094 1.0094 1.2548 1.0507 1.0507 0.8443 0.8443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.42278912 -Hartree energ DENC = -77922.98740239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13596554 PAW double counting = 82538.42811354 -82141.95189550 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5277.87433656 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09799934 eV energy without entropy = -846.10959526 energy(sigma->0) = -846.10186464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2508 total energy-change (2. order) :-0.6478606E-03 (-0.3400136E-05) number of electron 559.9999897 magnetization augmentation part 41.6976261 magnetization Broyden mixing: rms(total) = 0.14030E-02 rms(broyden)= 0.14027E-02 rms(prec ) = 0.17951E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8567 6.8132 3.1069 2.5039 2.5039 0.9717 0.9717 1.2012 1.2012 1.0435 1.0435 0.8895 0.9437 0.9437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.42278912 -Hartree energ DENC = -77923.61428483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13302185 PAW double counting = 82528.26013691 -82131.78423178 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5277.24484539 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09864720 eV energy without entropy = -846.11024312 energy(sigma->0) = -846.10251251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.6186672E-03 (-0.4184119E-05) number of electron 559.9999897 magnetization augmentation part 41.6979324 magnetization Broyden mixing: rms(total) = 0.71454E-03 rms(broyden)= 0.71377E-03 rms(prec ) = 0.87220E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8475 7.1285 3.3727 2.5712 2.4844 0.9877 0.9877 1.1934 1.1934 1.0205 1.0205 0.8671 0.8671 1.0858 1.0858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.42278912 -Hartree energ DENC = -77924.37873086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13024021 PAW double counting = 82521.21512977 -82124.74017758 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5276.47728344 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09926587 eV energy without entropy = -846.11086178 energy(sigma->0) = -846.10313117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.1007363E-03 (-0.3020335E-05) number of electron 559.9999897 magnetization augmentation part 41.6977492 magnetization Broyden mixing: rms(total) = 0.61676E-03 rms(broyden)= 0.61563E-03 rms(prec ) = 0.70215E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8129 7.3670 3.5247 2.7783 2.4737 1.2557 1.2557 0.9851 0.9851 1.2172 0.9309 0.9309 1.0020 1.0020 0.8638 0.6211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.42278912 -Hartree energ DENC = -77924.51755251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13217577 PAW double counting = 82522.71225537 -82126.23739642 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5276.34040485 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09936660 eV energy without entropy = -846.11096252 energy(sigma->0) = -846.10323191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.4866291E-04 (-0.3061813E-06) number of electron 559.9999897 magnetization augmentation part 41.6978207 magnetization Broyden mixing: rms(total) = 0.53051E-03 rms(broyden)= 0.53046E-03 rms(prec ) = 0.58110E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8361 7.5379 3.8056 2.8174 2.4584 1.7263 0.9715 0.9715 1.2248 1.2248 0.9767 0.9767 1.0617 1.0617 0.8568 0.8527 0.8527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.42278912 -Hartree energ DENC = -77924.57347240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13270110 PAW double counting = 82522.20786896 -82125.73200350 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5276.28606546 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09941527 eV energy without entropy = -846.11101118 energy(sigma->0) = -846.10328057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2691628E-04 (-0.2378614E-06) number of electron 559.9999897 magnetization augmentation part 41.6978480 magnetization Broyden mixing: rms(total) = 0.23408E-03 rms(broyden)= 0.23396E-03 rms(prec ) = 0.26748E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8957 7.8517 4.5939 2.9224 2.4974 2.2121 0.9834 0.9834 1.1962 1.1962 1.0671 1.0671 1.0976 1.0174 0.8459 0.8459 0.9242 0.9242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.42278912 -Hartree energ DENC = -77924.62027124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13319769 PAW double counting = 82524.25910211 -82127.78250853 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5276.24051824 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09944218 eV energy without entropy = -846.11103810 energy(sigma->0) = -846.10330749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.8683877E-05 (-0.1511032E-06) number of electron 559.9999897 magnetization augmentation part 41.6978480 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.42278912 -Hartree energ DENC = -77924.66454283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13390250 PAW double counting = 82524.85456648 -82128.37774461 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5276.19718844 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09945087 eV energy without entropy = -846.11104678 energy(sigma->0) = -846.10331617 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -90.3051 2 -90.3009 3 -90.1825 4 -89.9622 5 -90.0815 6 -90.2265 7 -90.3914 8 -90.1935 9 -90.2474 10 -90.2485 11 -89.9357 12 -90.4338 13 -90.2144 14 -90.3175 15 -90.4507 16 -90.2824 17 -91.2105 18 -89.9754 19 -90.3927 20 -90.1980 21 -90.4683 22 -90.2439 23 -90.1786 24 -90.6764 25 -89.9554 26 -90.5711 27 -90.1925 28 -91.2405 29 -90.8347 30 -90.5435 31 -90.8265 32 -75.4516 33 -76.3063 34 -76.1550 35 -75.9832 36 -76.4645 37 -76.1202 38 -76.1490 39 -75.8484 40 -76.0675 41 -76.2427 42 -76.0768 43 -75.7246 44 -76.1937 45 -76.2751 46 -76.1964 47 -76.7253 48 -75.4794 49 -75.9983 50 -76.1088 51 -76.0969 52 -76.4349 53 -76.2186 54 -76.1630 55 -76.1578 56 -76.0561 57 -76.3121 58 -76.0571 59 -76.3481 60 -76.1276 61 -76.0811 62 -76.6056 63 -75.4803 64 -76.4957 65 -76.1372 66 -76.9145 67 -76.5153 68 -76.4274 69 -76.1227 70 -76.6307 71 -76.0787 72 -76.3797 73 -76.0627 74 -76.5477 75 -76.2709 76 -76.7825 77 -76.2882 78 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----------------------------------------------------------------------------------- 1.23144 1.25624 9.04181 0.010457 0.077148 0.084688 3.62532 1.19678 7.19420 -0.074694 -0.052030 -0.068360 2.95093 0.85673 14.26165 -0.114564 -0.034126 -0.027132 0.96230 3.86229 3.50492 -0.006222 -0.035555 -0.020140 0.89405 3.71081 10.83523 -0.007131 0.493387 -0.510532 3.40850 3.60253 5.35461 -0.015115 0.016377 -0.078718 3.35169 3.38444 12.57473 -0.032665 -0.038975 0.005193 1.23929 6.13935 8.94711 -0.100552 -0.212692 0.210014 3.68274 6.07182 7.18273 -0.023411 -0.000511 0.035763 3.26436 5.75434 14.51378 0.116751 -0.102748 0.068625 1.08982 8.71998 3.43246 -0.001390 -0.010303 -0.037426 0.84398 8.52481 10.85858 0.386903 -0.156320 -0.023860 3.48793 8.48349 5.35145 -0.013003 -0.029780 -0.085631 3.35680 8.16609 12.63411 0.078244 -0.036487 0.105574 6.07189 1.67656 9.05853 0.016146 -0.052816 -0.201352 8.45604 0.95268 7.21879 0.074845 -0.028556 -0.102087 7.91828 1.18833 14.45238 0.106927 0.071626 0.000048 5.79779 3.58460 3.47826 0.035793 -0.019740 -0.013252 5.83046 4.12716 10.79817 -0.259762 0.844627 -0.188225 8.23616 3.37556 5.37470 0.017496 0.056011 -0.084022 8.15497 3.44051 12.55475 -0.028998 -0.024936 0.026024 6.14379 6.60354 9.02142 -0.062026 -0.074921 0.111272 8.51838 5.88055 7.14556 0.054238 0.021452 0.023359 7.97251 6.40543 15.24871 0.206584 -0.090817 -0.094641 5.86898 8.46188 3.45629 0.037872 -0.000251 0.003022 5.73321 9.00119 10.85066 0.348377 -0.649104 0.601243 8.33456 8.27454 5.30321 0.004216 0.006072 -0.108660 8.18437 8.33987 12.76254 0.015061 0.136832 -0.105497 9.40846 3.77568 15.24456 -0.009321 -0.127730 0.046697 5.27779 2.11273 15.22511 -0.125111 -0.298450 -0.185850 5.62381 4.94807 16.39076 -0.440855 0.101506 -0.388697 0.68013 0.15666 2.41968 -0.010163 -0.016406 0.017557 0.77674 0.28839 10.27115 -0.118664 -0.004653 -0.052977 2.92021 2.35439 6.28671 0.004931 0.008802 0.033363 2.94551 1.82145 12.93635 0.009121 -0.005715 0.003919 1.48725 2.62644 2.51923 0.006148 0.038952 0.009023 1.50449 2.70336 9.72062 -0.030251 -0.150528 -0.072426 4.05737 4.77897 6.27447 0.023252 -0.072320 -0.008896 3.48954 4.25571 13.95298 0.034720 -0.114381 -0.111401 4.51547 3.01862 4.31122 0.031039 -0.021435 0.009528 4.35234 3.66185 11.25916 -0.501891 -0.656513 1.309365 2.15280 4.25210 4.55288 -0.039651 0.020736 0.017368 1.91682 3.96387 12.03664 -0.016161 0.013850 -0.049907 2.58763 0.69299 8.34567 0.025145 -0.004184 -0.019848 1.46765 0.70006 14.92470 -0.004485 -0.012658 -0.047473 0.11914 1.41836 7.87318 -0.035714 0.026615 -0.026567 8.72822 2.25132 15.42424 -0.016083 0.076432 0.011752 0.47749 5.07869 2.56876 -0.005368 -0.014940 0.022428 0.67346 5.14452 10.10211 -0.266976 0.153512 -0.443255 2.98699 7.24018 6.28258 -0.014516 0.048115 -0.007883 3.71102 6.70353 13.24388 0.220360 0.073167 0.087811 1.59822 7.43957 2.49717 0.003452 -0.000569 0.018726 1.38621 7.59228 9.65365 -0.034758 0.123389 0.035097 4.09230 9.67716 6.28416 0.019968 -0.028014 0.021173 3.65278 9.19802 13.85470 0.029495 -0.009818 -0.030096 4.62673 7.89546 4.34654 0.013124 0.003239 0.029562 4.26854 8.48829 11.32903 0.145321 -0.057549 -0.051422 2.25809 9.11915 4.50065 -0.018708 0.025698 0.029270 1.80866 8.41659 12.17286 0.035073 -0.127206 -0.023355 2.68258 5.63446 8.39551 0.059105 0.021736 -0.066087 0.26254 6.26723 7.65904 -0.009607 0.062272 -0.074451 9.00012 5.25233 15.90819 0.139201 -0.118547 0.070934 5.41966 9.63397 2.44706 0.011058 -0.014938 0.011453 5.59094 0.79048 10.34187 0.078372 -0.054718 0.240477 7.94797 1.90773 6.00750 -0.026561 0.025296 0.038501 7.64347 1.95366 13.02552 -0.003958 0.031677 0.006041 6.32127 2.31611 2.53522 -0.017048 0.023365 0.008039 6.40232 3.17232 9.60885 0.082946 -0.049230 0.194179 8.54868 4.34355 6.64167 -0.012619 -0.087327 -0.033448 8.97080 4.18058 13.72826 0.040686 0.021187 -0.072498 9.48451 3.21744 4.35364 0.051937 -0.032410 -0.000688 9.20524 3.18990 11.41077 1.121874 -0.318728 -1.758002 6.96219 3.95791 4.55639 -0.041980 0.013336 0.013457 6.86439 4.24880 12.05372 -0.023504 0.006558 -0.044177 7.37668 0.95853 8.42851 -0.088149 0.026490 0.078758 6.49425 0.97696 15.25661 0.234218 -0.126582 0.027526 4.93530 1.82047 7.91530 0.073983 0.017116 0.084707 3.83796 1.44216 15.51304 -0.257399 -0.113840 0.000135 5.38295 4.77343 2.47535 -0.005881 -0.002761 -0.008267 5.71103 5.65066 10.26152 -0.187969 0.061072 -0.332831 8.03299 6.78748 5.88898 -0.032373 0.039322 0.003115 8.14701 7.00177 13.71979 0.152318 0.083872 -0.182794 6.36138 7.17899 2.51733 0.011512 0.018280 0.012152 6.30128 8.10329 9.62575 -0.002222 0.118364 -0.049396 8.65088 9.21306 6.59520 0.010489 -0.026578 0.017986 8.63779 9.53729 13.90618 -0.097661 0.029430 0.078606 9.58184 8.14126 4.28272 0.061371 -0.026836 0.015017 9.10970 8.08260 11.38462 -0.763155 0.363588 1.739037 7.06457 8.87128 4.48811 -0.056043 0.040828 -0.002374 6.74104 8.83786 12.16504 0.010992 -0.029337 -0.009723 7.54638 6.06967 8.42733 -0.022442 -0.008518 -0.003606 6.54199 5.65424 15.26913 0.341503 -0.038722 -0.698293 5.05150 6.64868 7.82851 0.007236 0.020798 -0.044203 4.17896 5.72849 15.92354 0.207590 -0.266978 -0.156163 5.41830 3.35454 16.22250 0.184478 -0.288853 0.018145 5.28067 2.61636 13.66274 -0.047403 0.102503 -0.306509 8.07602 7.58479 16.36580 0.108292 0.126246 0.197522 1.18465 3.56363 15.76498 -0.002298 0.008887 -0.009821 1.74142 6.28652 14.75502 0.129891 0.094565 0.291200 6.42612 4.93411 17.84672 -0.649986 0.509414 -0.016156 4.02762 6.33295 18.38896 -0.927224 0.531858 0.395391 0.98784 1.10046 2.51593 0.003116 -0.015736 -0.013433 1.92887 2.91052 1.70251 0.007407 -0.015509 -0.004758 0.91756 5.97300 2.56970 0.009902 0.009523 -0.010971 2.02938 7.68826 1.66312 0.000470 -0.015573 0.005303 5.75480 0.82636 2.53414 0.003590 -0.014066 -0.028157 6.69750 2.58163 1.68004 0.000329 -0.011494 0.001855 5.75744 5.69562 2.54052 0.013545 0.016815 -0.011148 6.75099 7.43171 1.66419 0.004471 -0.019642 0.004503 5.99144 2.21725 13.11785 0.058352 -0.064424 -0.068557 0.78591 0.14017 14.50165 0.031710 0.031800 0.017852 7.49192 8.35376 16.28164 -0.050730 0.095291 0.012591 1.44996 2.62075 15.80490 -0.009476 0.009889 -0.005227 1.16792 5.97767 15.47880 0.208285 -0.053758 0.161324 7.37435 5.16009 17.89988 -0.290449 0.226569 -0.204955 4.86293 5.95833 18.67940 0.603680 -0.147204 0.114598 3.99975 6.34377 17.40024 -0.120623 0.110554 0.648414 ----------------------------------------------------------------------------------- total drift: 0.054322 0.070071 0.053809 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.0994508664 eV energy without entropy= -846.1110467841 energy(sigma->0) = -846.10331617 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.986 0.503 2.121 4 0.627 0.982 0.503 2.113 5 0.624 0.995 0.529 2.148 6 0.619 0.975 0.509 2.103 7 0.605 0.925 0.471 2.000 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.618 0.952 0.480 2.051 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.515 2.116 13 0.619 0.975 0.508 2.102 14 0.622 0.981 0.512 2.114 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.947 0.472 2.039 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.127 20 0.617 0.981 0.519 2.118 21 0.637 1.033 0.558 2.228 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.622 0.959 0.483 2.065 25 0.629 0.982 0.500 2.112 26 0.615 0.965 0.501 2.082 27 0.617 0.981 0.518 2.116 28 0.601 0.897 0.437 1.934 29 0.623 0.955 0.473 2.052 30 0.631 0.994 0.513 2.138 31 0.616 0.944 0.473 2.034 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.978 0.006 4.220 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.236 3.004 0.006 4.245 40 1.235 2.990 0.006 4.230 41 1.234 2.976 0.005 4.215 42 1.234 2.991 0.005 4.230 43 1.237 3.005 0.006 4.249 44 1.235 2.991 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.005 0.005 4.240 47 1.236 2.958 0.006 4.200 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.234 2.985 0.006 4.225 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.990 0.007 4.237 56 1.235 2.991 0.006 4.231 57 1.232 2.999 0.005 4.236 58 1.234 2.992 0.005 4.231 59 1.233 2.991 0.005 4.230 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.950 0.006 4.197 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.991 0.007 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.998 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.238 2.997 0.006 4.241 75 1.232 3.005 0.005 4.242 76 1.240 2.956 0.007 4.203 77 1.231 3.005 0.005 4.241 78 1.244 2.976 0.008 4.228 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.229 2.976 0.005 4.210 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.947 0.005 4.186 87 1.229 3.009 0.004 4.242 88 1.238 2.959 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.979 0.004 4.213 91 1.231 3.008 0.005 4.244 92 1.240 3.003 0.007 4.249 93 1.231 3.007 0.005 4.242 94 1.235 2.956 0.005 4.196 95 1.233 3.012 0.005 4.250 96 1.245 2.989 0.011 4.245 97 1.243 2.962 0.011 4.216 98 1.246 2.957 0.011 4.214 99 1.241 2.965 0.010 4.216 100 1.239 2.955 0.010 4.204 101 1.246 2.953 0.015 4.214 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.155 111 0.147 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.149 0.006 0.000 0.155 116 0.159 0.006 0.000 0.166 117 0.148 0.006 0.000 0.155 -------------------------------------------------- tot 108.11 239.36 16.12 363.58 total amount of memory used by VASP MPI-rank0 426159. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12093. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1056.968 User time (sec): 868.379 System time (sec): 188.589 Elapsed time (sec): 1057.314 Maximum memory used (kb): 940108. Average memory used (kb): N/A Minor page faults: 308484 Major page faults: 0 Voluntary context switches: 22063